ShipmentMessage

Type: object

Message used for shipments. Samples have no content links and must be linked using preparedSampleId

root shipment

root shipment oneOf DewarShipment

DewarShipment

Type: object

Shipment of Dewars, with typed JSON containment lists

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root shipment oneOf RawShipment proposalCode
Type: string

The proposal number at the receiving facility.
Example:

"mx1234"

root shipment oneOf RawShipment sessionNumber
Type: integer

The session number within the proposal. If this property is not set, the shipment is for unattended collection.

Value must be greater or equal to 1

root shipment oneOf RawShipment comments
Type: string

A comment about the shipment.

Must be at most 250 characters long

root shipment oneOf RawShipment labContactOutbound

Person

Type: object

Person

root shipment oneOf RawShipment labContactOutbound name
Type: string

The person's full name.

root shipment oneOf RawShipment labContactOutbound emailAddress
Type: string

The person's email address.

root shipment oneOf RawShipment labContactOutbound phoneNumber
Type: string

The person's phone number.

root shipment oneOf RawShipment identifiers

Identifiers

Type: object

Dictionary str:str of contextName: identifier. ContextName will typically refer to a LIMS, database, or web site but could also be e.g. 'smiles' or 'sequence'

Each additional property must conform to the following schema

root shipment oneOf RawShipment identifiers additionalProperties
Type: string

root shipment oneOf RawShipment trackingDevice

TrackingDevice

Type: object

<p>A tracking device such as a LightBug or AirTag, included with the parent object.</p><p>Note that the tracking URLs for a given device can change, therefore implementers should use any URLs supplied rather than those cached from a previous shipment with the same device.</p>

Same definition as trackingDevice

root shipment oneOf DewarShipment contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar

Dewar

Type: object

A dewar containing pucks with mounted crystals on pins, with typed JSON containment lists.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root shipment oneOf DewarShipment contents RawDewar barcode
Type: string

The dewar barcode or RFID code

root shipment oneOf DewarShipment contents RawDewar trackingDevice

TrackingDevice

Type: object

<p>A tracking device such as a LightBug or AirTag, included with the parent object.</p><p>Note that the tracking URLs for a given device can change, therefore implementers should use any URLs supplied rather than those cached from a previous shipment with the same device.</p>

root shipment oneOf DewarShipment contents RawDewar trackingDevice identifier
Type: string

The device serial number or other globally unique identifier.

root shipment oneOf DewarShipment contents RawDewar trackingDevice deviceType

TrackingDeviceType

Type: enum (of string)

The type of tracking device.

Must be one of:

  • "LightBug"
  • "AirTag"
  • "other"

root shipment oneOf DewarShipment contents RawDewar trackingDevice humanTrackingUrl
Type: stringFormat: uri

A URL where a human can, for example, see the device location on a map.

Must match regular expression: ^https?://

root shipment oneOf DewarShipment contents RawDewar trackingDevice apiTrackingUrl
Type: stringFormat: uri

A URL where a computer can, for example, obtain the device's last known latitude and longitude.

Must match regular expression: ^https?://

root shipment oneOf DewarShipment contents Dewar contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck

Puck

Type: object

A puck containing mounted crystals on pins, with typed JSON containment lists.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root shipment oneOf DewarShipment contents Dewar contents RawPuck barcode
Type: string

The Puck barcode or RFID code

root shipment oneOf DewarShipment contents Dewar contents RawPuck numberPositions
Type: integer

The number of pin positions available.

Value must be greater or equal to 1

root shipment oneOf DewarShipment contents Dewar contents Puck contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin

Pin

Type: object

A Pin mounted on a puck with one or more slots for crystals, with typed JSON containment lists.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root shipment oneOf DewarShipment contents Dewar contents Puck contents RawPin barcode
Type: string

The Pin barcode or RFID code

root shipment oneOf DewarShipment contents Dewar contents Puck contents RawPin numberPositions
Type: integer Default: 1

The number of positions available in the Pin.

Value must be greater or equal to 1

root shipment oneOf DewarShipment contents Dewar contents Puck contents RawPin positionInPuck
Type: integer

The puck position occupied by the pin. This should be validated against the puck's numberPositions property.

Value must be greater or equal to 1


Example:

16

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition

PinPosition

Type: object

An independent Position within a Pin where crystals can be located, with typed JSON containment lists.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents RawPinPosition positionInPin
Type: integer

The pin position within the pin. This should be validated against the pin's numberPositions property.

Value must be greater or equal to 1


Example:

4

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal

Crystal

Type: object

Crystal or location for measuring diffraction, with typed JSON containment lists. Note that crystals are optional and are generally used ONLY where a region, loop, or other LogisticalSample is found to have several crystals during the actual experiment.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment

MxExperiment

Type: object

Crystallography experiment, with typed JSON containment lists

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job startTime

Start Time

Type: stringFormat: date-time

Actual starting time for job or calculation,

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job endTime

End Time

Type: stringFormat: date-time

Actual finishing time for job or calculation,

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job jobStatus

JobStatus

Type: enum (of string)

Status of job - enumerated,

Must be one of:

  • "Template"
  • "Ready"
  • "Running"
  • "Completed"
  • "Failed"
  • "Aborted"

Examples:

"Template"

"Ready"

"Running"

"Completed"

"Failed"

"Aborted"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this Job

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to this Job.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job startedFromId

Started From Id

Type: stringFormat: uuid

String UUID of the Job from which this Job was started.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job inputDataIds

Input Data Ids

Type: array of string

String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job inputDataIds inputDataIds items
Type: stringFormat: uuid

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job referenceDataIds

Reference Data Ids

Type: array of string

String UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job referenceDataIds referenceDataIds items
Type: stringFormat: uuid

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job templateDataIds

Template Data Ids

Type: array of string

String UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job templateDataIds templateDataIds items
Type: stringFormat: uuid

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf RawMxExperiment experimentStrategy

Experiment Strategy

Type: string

Experiment strategy indicator
Examples:

"OSC"

"Helical"

"MXPressE"

"GPhL.native.basic"

"GPhL.SAD.advanced"

"GPhL.2wvlMAD.basic"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf RawMxExperiment expectedResolution

Expected Resolution

Type: number

The resolution expected in the experiment - for positioning the detector and setting up the experiment

Value must be greater or equal to 0.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf RawMxExperiment targetCompleteness

Target Completeness

Type: number

Minimal completeness expected from experiment

Value must be greater or equal to 0.0 and lesser or equal to 100.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf RawMxExperiment targetMultiplicity

Target Multiplicity

Type: number

Minimal multiplicity expected from experiment

Value must be greater or equal to 0.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf RawMxExperiment doseBudget

Dose Budget

Type: number

Dose (MGy) to be used in experiment

Value must be greater or equal to 0.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf RawMxExperiment snapshotCount

Snapshot Count

Type: integer Default: 0

Number of snapshots to acquire after each (re)centring

Value must be greater or equal to 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf RawMxExperiment wedgeWidth

Wedge Width

Type: number

Wedge width (in degrees) to use for interleaving

Value must be greater or equal to 0.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf RawMxExperiment measuredFlux

Measured Flux

Type: number

Measured value of beam flux in photons/s

Value must be greater or equal to 0.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf RawMxExperiment radiationDose

Radiation Dose

Type: number

Total radiation dose absorbed during experiment

Value must be greater or equal to 0.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf RawMxExperiment spaceGroupName

Space Group Name

Type: enum (of string)

Name of space group, as determined during characterisation. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results CollectionSweep

CollectionSweep

Type: object

Crystallographic sweep data set, with typed JSON containment lists

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results Dataset sourceId

SourceId

Type: stringFormat: uuid

String UUID of Job that created this Dataset.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results Dataset derivedFromId

Derived From Id

Type: stringFormat: uuid

String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results Dataset role

Role

Type: string

Role of Dataset relative to the source Job. Intended for filtering of Datasets
Examples:

"Result"

"Intermediate"

"Characterisation"

"Centring"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results Dataset logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to Dataset.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep sweepType

Sweep Type

Type: string Default: "simple"

Type of sweep: 'simple', 'mesh', 'line', 'helical, 'xray_centring'. Should be made into an enumeration

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep exposureTime

Exposure Time

Type: number

Exposure time in seconds

Value must be greater or equal to 0.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep imageWidth

Image Width

Type: number

Width of a single image, along scanAxis. For rotational axes in degrees, for translations in mm.

Value must be greater or equal to 0.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep numberImages

Number Images

Type: integer

Number of images from start to end of sweep.Defines image numbering and final axis position. NB Only certain parts of the sweep may be acquired (see 'scans'),so the total number of images acquired may be less.

Value must be greater or equal to 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep overlap

Overlap

Type: number

Overlap between successive images, in units of imageWidth. May be negative for non-contiguous images.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep numberTriggers

Number Triggers

Type: integer

Number of triggers. Instruction to detector - does not modify effect of other parameters.

Value must be greater or equal to 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep numberImagesPerTrigger

Number Images Per Trigger

Type: integer

Number of images per trigger. Instruction to detector - does not modify effect of other parameters.

Value must be greater or equal to 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep numberLines

Number Lines

Type: integer

Number of scanned lines used for mesh scans. Must divide numberImages

Value must be greater or equal to 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep energy

Energy

Type: number

Energy of the beam in eV

Value must be greater or equal to 0.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep transmission

Transmission

Type: number

Transmission setting in %

Value must be greater or equal to 0.0 and lesser or equal to 100.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep resolution

Resolution

Type: number

Resolution that the sweep was intended to measureFor offset or unusual detectors this may not determine the detector distanceThe actual detector distance can be found in axisPositionsStart

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep detectorRoiMode

Detector Roi Mode

Type: string

Region-of-interest mode of detector. Should be made into an enumeration

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep beamShape

Beam Shape

Type: string

Shape of the beam. NBNB Should be an enumeration
Examples:

"unknown"

"rectangular"

"ellipsoid"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep detectorType

Detector Type

Type: string

Type of detector, using enumeration of mmCIF items diffrndetector.type (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/diffrn_detector.type.html)

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep detectorBinningMode

Detector Binning Mode

Type: string

Binning mode of detector. Should be made into an enumeration

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep axisPositionsStart

Axis Positions Start

Type: object

Dictionary string:float with starting position of all axes, rotations or translations, including detector distance, by name. Units are mm for distances, degrees for angles NBNB do we use internal motor names (e.g. 'phi'), or std. names (e.g. 'omega')?

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep axisPositionsEnd

Axis Positions End

Type: object

Dictionary string:float with final position of scanned axes as for axisPositionsStart. scanAxis position is NOT given here, but is calculated from imageWidth, overlap, numberImages, and axisPositionsStartNB scans may be acquired out of order, so this determines the limits of the sweep, not the temporal start and end points

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep scanAxis

Scan Axis

Type: string

Name of main scanned axis. Other axes may be scanned in parallel.For mesh scans name of fastest scanned axis
Examples:

"omega"

"kappa"

"phi"

"chi"

"twoTheta"

"sampleX"

"sampleY"

"sampleZ"

"detectorX"

"detectorY"

"horizontal"

"vertical"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep scans

Scans

Type: array

List of Scans i.e. subdivisions of CollectionSweepNB Scans need not be contiguous or in order or add up to entire sweep

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep scans Scan

Scan

Type: object

Subdivision of CollectionSweep.

The Scan describes a continuously acquired set of images that forms a subset of the
CollectionSweep of which they form part. The ordinal gives the acquisition order of
sweeps across an entire multi-sweep experiment; this allows you to describe
out-of-order acquisition and interleaving.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep scans Scan scanPositionStart

Scan Position Start

Type: number

Value of scan axis for the first image, in units matching axis type

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep scans Scan numberImages

Number Images

Type: integer

Number of images to acquire as part of the Scan.

Value must be greater or equal to 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep scans Scan ordinal

Ordinal

Type: integer

Ordinal defining the ordering of all scans within the experiment (not just within the scan)

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep fileType

File Type

Type: string

Type of file.
Examples:

"mini-cbf"

"imgCIF"

"FullCBF"

"HDF5"

"MarCCD"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results RawCollectionSweep filenameTemplate

Filename Template

Type: string

File name template, includes prefix, suffix, run number, and a slot where image number can be filled in.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results Dataset sourceId

SourceId

Type: stringFormat: uuid

String UUID of Job that created this Dataset.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results Dataset derivedFromId

Derived From Id

Type: stringFormat: uuid

String UUID of Dataset from which this Dataset was derived. Used for modified Datasets without a 'source' link, e.g. when removing images from a sweep before processing.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results Dataset role

Role

Type: string

Role of Dataset relative to the source Job. Intended for filtering of Datasets
Examples:

"Result"

"Intermediate"

"Characterisation"

"Centring"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results Dataset logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to Dataset.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet anisotropicDiffraction

Anisotropic Diffraction

Type: boolean Default: false

Is diffraction limit analysis based on anisotropic diffraction limits? True/False

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet spaceGroupName

Space Group Name

Type: enum (of string)

Name of space group, determined during processing. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet unitCell

UnitCell

Type: object

Unit cell of crystal, determined during processing.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet diffractionLimitsEstimated

Tensor

Type: object

Principal axes lengths (A) of ellipsoid describing reciprocal space region containing observable reflections, regardless whether all have actually been observed. Matches mmCIF items reflns.pdbxanisodiffractionlimit{1,2,3} (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisodiffractionlimit_1.html)

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet diffractionLimitsEstimated eigenvectors

Eigenvectors

Type: array of array

Eigenvectors (unit vectors) of tensor, in same order as eigenvalues

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet diffractionLimitsEstimated eigenvectors eigenvectors items
Type: array

Must contain a minimum of 3 items

Must contain a maximum of 3 items

No Additional Items

Tuple Validation

Item at 1 must be:
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet diffractionLimitsEstimated eigenvectors eigenvectors items eigenvectors items item 0
Type: number
Item at 2 must be:
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet diffractionLimitsEstimated eigenvectors eigenvectors items eigenvectors items item 1
Type: number
Item at 3 must be:
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet diffractionLimitsEstimated eigenvectors eigenvectors items eigenvectors items item 2
Type: number

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet wavelengths

Wavelengths

Type: array of number

Wavelengths (A) at which reflections were measured

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet wavelengths wavelengths items
Type: number

Value must be greater or equal to 0.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet isoBWilsonEstimate

B Iso Wilson Estimate

Type: number

estimated (isotropic) temperature factor from slope of Wilson plot, matches mmCIF item reflns.BisoWilsonestimate (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.BisoWilson_estimate.html)

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet anisoBtensor

Tensor

Type: object

Anisotropic B tensor, matching mmCIF items reflns.pdbxanisoBtensoreigenvalue{1,2,3} and reflns.pdbxanisoBtensoreigenvector{1,2,3}ortho[{1,2,3}] (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxanisoBtensoreigenvalue_1.html)

Same definition as diffractionLimitsEstimated

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet numberReflections

Number of Reflections

Type: integer

Total number of measured reflections, matches mmCIF item reflns.pdbxnumbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxnumbermeasured_all.html)

Value must be greater or equal to 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet numberReflectionsUnique

Number Reflections Unique

Type: integer

Total number of unique reflections, matches mmCIF item reflns.numberobs (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.number_obs.html)

Value must be greater or equal to 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet hIndexRange

H Index Range

Type: array

low and high limit on Miller index h, matches mmCIF item reflns.limithmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmin.html) and reflns.limithmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limithmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet hIndexRange hIndexRange item 0
Type: integer
Item at 2 must be:
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet hIndexRange hIndexRange item 1
Type: integer

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet kIndexRange

K Index Range

Type: array

low and high limit on Miller index k, matches mmCIF item reflns.limitkmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmin.html) and reflns.limitkmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitkmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet kIndexRange kIndexRange item 0
Type: integer
Item at 2 must be:
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet kIndexRange kIndexRange item 1
Type: integer

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet lIndexRange

L Index Range

Type: array

low and high limit on Miller index l, matches mmCIF item reflns.limitlmin (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmin.html) and reflns.limitlmax (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.limitlmax.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet lIndexRange lIndexRange item 0
Type: integer
Item at 2 must be:
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet lIndexRange lIndexRange item 1
Type: integer

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionStatisticsOverall

ReflectionStatistics

Type: object

Reflection statistics for all processed reflections

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionStatisticsOverall resolutionLimits

Resolution Limits

Type: array

lower, higher resolution limit of shell, matches mmCIF items reflnsshell.dreslow (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreslow.html) and reflnsshell.dreshigh (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.dreshigh.html)

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Tuple Validation

Item at 1 must be:
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionStatisticsOverall resolutionLimits resolutionLimits item 0
Type: number
Item at 2 must be:
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionStatisticsOverall resolutionLimits resolutionLimits item 1
Type: number

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionStatisticsOverall numberObservations

Number Observations

Type: integer

total number of observations, matches mmCIF item reflnsshell.numbermeasuredall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numbermeasured_all.html)

Value must be greater or equal to 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionStatisticsOverall numberObservationsUnique

Number Observations Unique

Type: integer

total number of unique observations, matches mmCIF item reflnsshell.numberuniqueall (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html)

Value must be greater or equal to 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionStatisticsOverall numberReflectionsRejected

Number Reflections Rejected

Type: integer

Number of rejected reflections within this resolution shell, matches mmCIF item reflnsshell.pdbxrejects.html (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbx_rejects.html)

Value must be greater or equal to 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionStatisticsOverall chiSquared

Chi Squared

Type: number

Chi-squared statistic for reflection shell, matches mmCIF item reflnsshell.pdbxchisquared (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.pdbxchi_squared.html)

Value must be greater or equal to 0.0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionStatisticsOverall qualityFactors

Quality Factors

Type: array

Quality factors for reflection shell,

No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionStatisticsOverall qualityFactors QualityFactor

QualityFactor

Type: object

Reflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:

Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)

R(merge)                      reflns.pdbx_Rmerge_I_obs                                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas)                       reflns.pdbx_Rrim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim)                        reflns.pdbx_Rpim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI                        reflns.pdbx_netI_over_sigmaI                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2)                       reflns.pdbx_CC_half                                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano)                       reflns.pdbx_CC_half_anomalous                            https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno                        reflns.pdbx_absDiff_over_sigma_anomalous                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns.percent_possible_obs                              https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical         reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns.pdbx_redundancy                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno               reflns.pdbx_percent_possible_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns.pdbx_redundancy_anomalous                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html

Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):

R(merge)                      reflns_shell.pdbx_Rmerge_I_obs                           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas)                       reflns_shell.pdbx_Rrim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim)                        reflns_shell.pdbx_Rpim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI                        reflns_shell.meanI_over_sigI_obs                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2)                       reflns_shell.pdbx_CC_half                                https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano)                       reflns_shell.pdbx_CC_half_anomalous                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno                        reflns_shell.pdbx_absDiff_over_sigma_anomalous           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns_shell.percent_possible_all                        https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical         reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns_shell.pdbx_redundancy                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno               reflns_shell.pdbx_percent_possible_anomalous             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns_shell.pdbx_redundancy_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html

Completeness values are given in %, 0 <= Completeness <= 100

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionStatisticsOverall qualityFactors QualityFactor factorType

QualityFactorType

Type: enum (of string)

Quality factor type

Must be one of:

  • "R(merge)"
  • "R(meas)"
  • "R(pim)"
  • "I/SigI"
  • "CC(1/2)"
  • "CC(ano)"
  • "SigAno"
  • "Completeness"
  • "CompletenessSpherical"
  • "CompletenessEllipsoidal"
  • "Redundancy"
  • "CompletenessAno"
  • "CompletenessAnoSpherical"
  • "CompletenessAnoEllipsoidal"
  • "RedundancyAno"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet signalType

PdbxSignalType

Type: enum (of string)

'local <I/sigmaI>', 'local wCChalf'; matches reflns.pdbxsignaltype (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxsignaltype.html). Criterion for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignal_status.html)

Must be one of:

  • "local "
  • "local wCC_half"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet signalCutoff

Signal Cutoff

Type: number

Limiting value for signal calculation; matches reflns.pdbxobservedsignalthreshold (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflns.pdbxobservedsignalthreshold.html). Cutoff for observability, as used in mmCIF refln.pdbxsignalstatus (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/refln.pdbxsignalstatus.html)

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet resolutionCutoffs

Resolution Cutoffs

Type: array

Criteria used in determination of isotropic resolution cut-off (e.g. as implemented in MRFANA, https://github.com/githubgphl/MRFANA)

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet resolutionCutoffs QualityFactor

QualityFactor

Type: object

Reflection shell quality factor. Enumerated type with associated value
. Correspondence with mmCIF items:

Overall (mmCIF reflns category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Categories/reflns.html)

R(merge)                      reflns.pdbx_Rmerge_I_obs                                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rmerge_I_obs.html
R(meas)                       reflns.pdbx_Rrim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rrim_I_all.html
R(pim)                        reflns.pdbx_Rpim_I_all                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_Rpim_I_all.html
I/SigI                        reflns.pdbx_netI_over_sigmaI                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_netI_over_sigmaI.html
CC(1/2)                       reflns.pdbx_CC_half                                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half.html
CC(ano)                       reflns.pdbx_CC_half_anomalous                            https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_CC_half_anomalous.html
SigAno                        reflns.pdbx_absDiff_over_sigma_anomalous                 https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns.percent_possible_obs                              https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.percent_possible_obs.html
CompletenessSpherical         reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns.pdbx_redundancy                                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy.html
CompletenessAno               reflns.pdbx_percent_possible_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns.pdbx_percent_possible_spherical_anomalous         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns.pdbx_percent_possible_ellipsoidal_anomalous       https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns.pdbx_redundancy_anomalous                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.pdbx_redundancy_anomalous.html

Resolution shell (mmCIF reflnsshell category, https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/reflnsshell.numberunique_all.html):

R(merge)                      reflns_shell.pdbx_Rmerge_I_obs                           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rmerge_I_obs.html
R(meas)                       reflns_shell.pdbx_Rrim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rrim_I_all.html
R(pim)                        reflns_shell.pdbx_Rpim_I_all                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_Rpim_I_all.html
I/SigI                        reflns_shell.meanI_over_sigI_obs                         https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.meanI_over_sigI_obs.html
CC(1/2)                       reflns_shell.pdbx_CC_half                                https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half.html
CC(ano)                       reflns_shell.pdbx_CC_half_anomalous                      https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_CC_half_anomalous.html
SigAno                        reflns_shell.pdbx_absDiff_over_sigma_anomalous           https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_absDiff_over_sigma_anomalous.html
Completeness                  reflns_shell.percent_possible_all                        https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.percent_possible_all.html
CompletenessSpherical         reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessEllipsoidal       reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
Redundancy                    reflns_shell.pdbx_redundancy                             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy.html
CompletenessAno               reflns_shell.pdbx_percent_possible_anomalous             https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_anomalous.html
CompletenessAnoSpherical      reflns_shell.pdbx_percent_possible_spherical_anomalous   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_spherical_anomalous.html
CompletenessAnoEllipsoidal    reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous.html
RedundancyAno                 reflns_shell.pdbx_redundancy_anomalous                   https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns_shell.pdbx_redundancy_anomalous.html

Completeness values are given in %, 0 <= Completeness <= 100

Same definition as QualityFactor

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet binningMode

ReflectionBinningMode

Type: enum (of string)

Binning mode for definition of resolution shells

Must be one of:

  • "equalVolume"
  • "equalNumber"
  • "dstarEquidistant"
  • "dstar2Equidistant"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionsPerBin

Reflections Per Bin

Type: integer

Number of reflections per bin

Value must be strictly greater than 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet reflectionsPerBinPerSweep

Reflections Per Bin Per Sweep

Type: integer

Number of reflections per bin per sweep (in multi-sweep experiment)

Value must be strictly greater than 0

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet fileType

ReflectionFileType

Type: enum (of string)

Type of file

Must be one of:

  • "scaled and merged MTZ"
  • "scaled and unmerged MTZ"
  • "unmerged MTZ"
  • "XDS INTEGRATE.HKL; unmerged (https://xds.mr.mpg.de/html_doc/xds_files.html#INTEGRATE.HKL)"
  • "XDS XDS_ASCII.HKL; scaled and unmerged (https://xds.mr.mpg.de/html_doc/xds_files.html#XDS_ASCII.HKL)"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData RawReflectionSet path

Path

Type: string

Path to directory containing reflection set file (defined by filename).

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment referenceData ReflectionSet derivedDataSets ReflectionSet

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Same definition as ReflectionSet
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job startTime

Start Time

Type: stringFormat: date-time

Actual starting time for job or calculation,

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job endTime

End Time

Type: stringFormat: date-time

Actual finishing time for job or calculation,

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job jobStatus

JobStatus

Type: enum (of string)

Status of job - enumerated,

Must be one of:

  • "Template"
  • "Ready"
  • "Running"
  • "Completed"
  • "Failed"
  • "Aborted"

Examples:

"Template"

"Ready"

"Running"

"Completed"

"Failed"

"Aborted"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this Job

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job logisticalSampleId

Logistical Sample Id

Type: stringFormat: uuid

String UUID of LogisticalSample relevant to this Job.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job startedFromId

Started From Id

Type: stringFormat: uuid

String UUID of the Job from which this Job was started.

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job inputDataIds

Input Data Ids

Type: array of string

String UUID of input Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job inputDataIds inputDataIds items
Type: stringFormat: uuid

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job referenceDataIds

Reference Data Ids

Type: array of string

String UUID of reference Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job referenceDataIds referenceDataIds items
Type: stringFormat: uuid

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job templateDataIds

Template Data Ids

Type: array of string

String UUID of template Datasets for this Job. For pure Database implementations this field is replaced bu JobInputLinks.

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf Job templateDataIds templateDataIds items
Type: stringFormat: uuid

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf RawMxProcessing spaceGroupName

Space Group Name

Type: enum (of string)

Name of space group, to use for processing input. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing results
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing results ReflectionSet

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Same definition as ReflectionSet

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing templateData
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing templateData ReflectionSet

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Same definition as ReflectionSet

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing referenceData
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing referenceData ReflectionSet

ReflectionSet

Type: object

Set of processed reflections, possibly merged or scaled, as might be stored within a MTZ or mmCIF reflection file

Same definition as ReflectionSet

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing subjobs
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxProcessing subjobs MxProcessing

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

Same definition as MxProcessing

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition jobs
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition jobs jobs items

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition jobs jobs items anyOf MxExperiment

MxExperiment

Type: object

Crystallography experiment, with typed JSON containment lists

Same definition as MxExperiment
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition jobs jobs items anyOf MxProcessing

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

Same definition as MxProcessing

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin jobs
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin jobs jobs items

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin jobs jobs items anyOf MxExperiment

MxExperiment

Type: object

Crystallography experiment, with typed JSON containment lists

Same definition as MxExperiment
root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin jobs jobs items anyOf MxProcessing

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

Same definition as MxProcessing
root shipment oneOf PlateShipment

PlateShipment

Type: object

Shipment of Plates, with typed JSON containment lists

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root shipment oneOf RawShipment proposalCode
Type: string

The proposal number at the receiving facility.
Example:

"mx1234"

root shipment oneOf RawShipment sessionNumber
Type: integer

The session number within the proposal. If this property is not set, the shipment is for unattended collection.

Value must be greater or equal to 1

root shipment oneOf RawShipment comments
Type: string

A comment about the shipment.

Must be at most 250 characters long

root shipment oneOf RawShipment labContactOutbound

Person

Type: object

Person

root shipment oneOf RawShipment labContactOutbound name
Type: string

The person's full name.

root shipment oneOf RawShipment labContactOutbound emailAddress
Type: string

The person's email address.

root shipment oneOf RawShipment labContactOutbound phoneNumber
Type: string

The person's phone number.

root shipment oneOf RawShipment identifiers

Identifiers

Type: object

Dictionary str:str of contextName: identifier. ContextName will typically refer to a LIMS, database, or web site but could also be e.g. 'smiles' or 'sequence'

Each additional property must conform to the following schema

root shipment oneOf RawShipment identifiers additionalProperties
Type: string

root shipment oneOf RawShipment trackingDevice

TrackingDevice

Type: object

<p>A tracking device such as a LightBug or AirTag, included with the parent object.</p><p>Note that the tracking URLs for a given device can change, therefore implementers should use any URLs supplied rather than those cached from a previous shipment with the same device.</p>

Same definition as trackingDevice

root shipment oneOf PlateShipment contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root shipment oneOf PlateShipment contents Plate

Plate

Type: object

A crystallization plate, with typed JSON containment lists

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject mxlimsType

Mxlims Type

Type: string

The type of the MXLIMS object. Fixed for each subtype schema

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root shipment oneOf PlateShipment contents Plate contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root shipment oneOf PlateShipment contents Plate contents PlateWell

PlateWell

Type: object

A well in a crystallization plate, with typed JSON containment lists

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root shipment oneOf PlateShipment contents Plate contents PlateWell contents RawPlateWell rowNumber
Type: integer

<The row number of this well. This is 1-based, so row A is 1, row H is 8. This should be validated against the plateType's rows property.

Value must be greater or equal to 1

root shipment oneOf PlateShipment contents Plate contents PlateWell contents RawPlateWell columnNumber
Type: integer

<The column number of this well. This is 1-based, so should match the column labels on the plate. This should be validated against the plateType's columns property.

Value must be greater or equal to 1

root shipment oneOf PlateShipment contents Plate contents PlateWell contents RawPlateWell name
Type: string

A human-friendly well identifier. If present, this should be validated to ensure that it refers to the correct row and column.
Examples:

"H1"

"C03"

root shipment oneOf PlateShipment contents Plate contents PlateWell contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop

WellDrop

Type: object

A drop in a well in a crystallization plate with typed JSON containment lists

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root shipment oneOf PlateShipment contents Plate contents PlateWell contents RawPlateWell rowNumber
Type: integer

<The row number of this well. This is 1-based, so row A is 1, row H is 8. This should be validated against the plateType's rows property.

Value must be greater or equal to 1

root shipment oneOf PlateShipment contents Plate contents PlateWell contents RawPlateWell columnNumber
Type: integer

<The column number of this well. This is 1-based, so should match the column labels on the plate. This should be validated against the plateType's columns property.

Value must be greater or equal to 1

root shipment oneOf PlateShipment contents Plate contents PlateWell contents RawPlateWell name
Type: string

A human-friendly well identifier. If present, this should be validated to ensure that it refers to the correct row and column.
Examples:

"H1"

"C03"

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents DropRegion

DropRegion

Type: object

A region in a well drop where crystals may be found, with typed JSON containment lists

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample sampleId

Sample Id

Type: stringFormat: uuid

String UUID of the PreparedSample that applies to this LogisticalSample and all its contents

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents LogisticalSample containerId

Container Id

Type: stringFormat: uuid

String UUID of the LogisticalSample containing this one

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion

ImageRegion

Type: object

A region marked on an image.

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Point

Point

Type: object

A point marked on an image or in absolute plate space.

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Circle

Circle

Type: object

A circle marked on an image or in absolute plate space.

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Circle radius
Type: number

The radius of the circle.

Value must be strictly greater than 0

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Line

Line

Type: object

A straight line marked on an image or in absolute plate space.

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Line points
Type: array

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Each item of this array must be:

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Line points Point

Point

Type: object

A point marked on an image or in absolute plate space.

Same definition as Point
root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Rectangle

Rectangle

Type: object

<A rectangular region marked on an image or in absolute plate space. The box is defined by two points on diagonally opposite corners, with its edges parallel to the X and Y axes. Ensure that the two X values are not equal, and that the two Y values are not equal.

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Rectangle points
Type: array

Must contain a minimum of 2 items

Must contain a maximum of 2 items

No Additional Items

Each item of this array must be:

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Rectangle points Point

Point

Type: object

A point marked on an image or in absolute plate space.

Same definition as Point
root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Polygon

Polygon

Type: object

<A polygonal region marked on an image or in absolute plate space.The polygon is defined by at least three points, and is assumed to be closed by a line from the last point to the first. The path should not cross itself, including on the closing segment.

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Polygon points
Type: array

Must contain a minimum of 3 items

No Additional Items

Each item of this array must be:

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion region oneOf Polygon points Point

Point

Type: object

A point marked on an image or in absolute plate space.

Same definition as Point

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion image

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion image oneOf DropImageData

DropImageData

Type: object

DropImage,m containing image as attached data.

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion image oneOf Dropimage mimeType

ImageMimetype

Type: enum (of string)

The MIME type of the image.

Must be one of:

  • "image/png"
  • "image/jpeg"

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion image oneOf Dropimage lightType

ImageLightType

Type: enum (of string)

The light used to capture the image.

Must be one of:

  • "Visible"
  • "UV"
  • "other"

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion image oneOf Dropimage timestamp
Type: stringFormat: date-time

The date and time when the image was captured. This is to be specified in UTC and conform to ISO 8601.
Examples:

"2024-04-24T14:30:16Z"

"20240424T143016Z"

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion image oneOf Dropimage url
Type: stringFormat: uri

A URL where the image can be found ('file', 'http', ...). It is assumed that no further authentication is needed to read this image.
root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion image oneOf DropImageData

DropImageData

Type: object

DropImage, containing url pointing to image.

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion image oneOf Dropimage mimeType

ImageMimetype

Type: enum (of string)

The MIME type of the image.

Must be one of:

  • "image/png"
  • "image/jpeg"

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion image oneOf Dropimage lightType

ImageLightType

Type: enum (of string)

The light used to capture the image.

Must be one of:

  • "Visible"
  • "UV"
  • "other"

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion image oneOf Dropimage timestamp
Type: stringFormat: date-time

The date and time when the image was captured. This is to be specified in UTC and conform to ISO 8601.
Examples:

"2024-04-24T14:30:16Z"

"20240424T143016Z"

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion image oneOf Dropimage url
Type: stringFormat: uri

A URL where the image can be found ('file', 'http', ...). It is assumed that no further authentication is needed to read this image.

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf ImageRegion units

ImageRegionUnit

Type: enum (of string)

The units of the region's co-ordinates.

Must be one of:

  • "mm"
  • "micron"
  • "pixel"
root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf PlateRegion

PlateRegion

Type: object

A region defined in absolute plate space.

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf PlateRegion region

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf PlateRegion region oneOf Point

Point

Type: object

A point marked on an image or in absolute plate space.

Same definition as Point
root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf PlateRegion region oneOf Circle

Circle

Type: object

A circle marked on an image or in absolute plate space.

Same definition as Circle
root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf PlateRegion region oneOf Line

Line

Type: object

A straight line marked on an image or in absolute plate space.

Same definition as Line
root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf PlateRegion region oneOf Rectangle

Rectangle

Type: object

<A rectangular region marked on an image or in absolute plate space. The box is defined by two points on diagonally opposite corners, with its edges parallel to the X and Y axes. Ensure that the two X values are not equal, and that the two Y values are not equal.

Same definition as Rectangle
root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf PlateRegion region oneOf Polygon

Polygon

Type: object

<A polygonal region marked on an image or in absolute plate space.The polygon is defined by at least three points, and is assumed to be closed by a line from the last point to the first. The path should not cross itself, including on the closing segment.

Same definition as Polygon

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents RawDropRegion region oneOf PlateRegion units

PlateRegionUnit

Type: enum (of string)

The units of the region's co-ordinates.

Must be one of:

  • "mm"
  • "micron"

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents DropRegion contents
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop contents DropRegion contents Crystal

Crystal

Type: object

Crystal or location for measuring diffraction, with typed JSON containment lists. Note that crystals are optional and are generally used ONLY where a region, loop, or other LogisticalSample is found to have several crystals during the actual experiment.

Same definition as Crystal

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop jobs
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop jobs jobs items

root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop jobs jobs items anyOf MxExperiment

MxExperiment

Type: object

Crystallography experiment, with typed JSON containment lists

Same definition as MxExperiment
root shipment oneOf PlateShipment contents Plate contents PlateWell contents WellDrop jobs jobs items anyOf MxProcessing

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

Same definition as MxProcessing

root shipment oneOf PlateShipment contents Plate contents PlateWell jobs
Type: array
No Additional Items

Each item of this array must be:

root shipment oneOf PlateShipment contents Plate contents PlateWell jobs jobs items

root shipment oneOf PlateShipment contents Plate contents PlateWell jobs jobs items anyOf MxExperiment

MxExperiment

Type: object

Crystallography experiment, with typed JSON containment lists

Same definition as MxExperiment
root shipment oneOf PlateShipment contents Plate contents PlateWell jobs jobs items anyOf MxProcessing

MxProcessing

Type: object

Crystallography Processing calculation, with typed JSON containment lists

Same definition as MxProcessing

root samples
Type: array

Must contain a minimum of 1 items

No Additional Items

Each item of this array must be:

root samples samples items

root samples samples items anyOf RawCrystallographicSample

RawCrystallographicSample

Type: object

Crystallographic Sample

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions

Namespaced Extensions

Type: array

List of extensions to metadata, each defined in a NamespacedExtension schema

 No Additional Items

Each item of this array must be:

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject namespacedExtensions Namespaced Extension

Namespaced Extension

Type: object

JSON schema for extending MxlimsData. To be subclassed

root shipment oneOf DewarShipment contents Dewar contents Puck contents Pin contents PinPosition contents Crystal jobs jobs items anyOf MxExperiment results MxlimsObject extensions

Extensions

Type: object

Keyword-value dictionary string:Any of extensions. Use is accepted but discouraged

root samples samples items anyOf RawCrystallographicSample macromolecule

SampleComponent

Type: object

Macromolecule being studied - main component of the sample

root samples samples items anyOf RawCrystallographicSample macromolecule acronym

Acronym

Type: string

Acronym - short synonym of component (e.g. 'lig1'

root samples samples items anyOf RawCrystallographicSample macromolecule name

Name

Type: string

Human readable name of component

root samples samples items anyOf RawCrystallographicSample macromolecule role

Role

Type: string

Role of component in PreparedSample
Examples:

"solvent"

"cryoprotectant"

"ligand"

"inhibitor"

"target"

root samples samples items anyOf RawCrystallographicSample macromolecule identifiers

Identifiers

Type: object

Dictionary str:str of contextName: identifier. ContextName will typically refer to a LIMS, database, or web site but could also be e.g. 'smiles' or 'sequence'

Each additional property must conform to the following schema

root samples samples items anyOf RawCrystallographicSample macromolecule identifiers additionalProperties
Type: string

root samples samples items anyOf RawCrystallographicSample components

Sample components

Type: array

Other components of Sample

 No Additional Items

Each item of this array must be:

root samples samples items anyOf RawCrystallographicSample components SampleComponent

SampleComponent

Type: object

Component of Sample.

Same definition as macromolecule

root samples samples items anyOf RawCrystallographicSample spaceGroupName

Space Group Name

Type: enum (of string)

Name of expected space group, for processing. Names may include alternative settings. Matches mmCIF item symmetry.spacegroupnameH-M (https://mmcif.wwpdb.org/dictionaries/mmcifpdbxv50.dic/Items/symmetry.spacegroupname_H-M.html).

Must be one of:

  • "P1"
  • "P 1"
  • "P-1"
  • "P -1"
  • "P2"
  • "P 1 2 1"
  • "P121"
  • "P 2"
  • "P21"
  • "P 1 21 1"
  • "P1211"
  • "P 21"
  • "C2"
  • "C 1 2 1"
  • "C121"
  • "C 2"
  • "Pm"
  • "P 1 m 1"
  • "P1m1"
  • "P m"
  • "Pc"
  • "P 1 c 1"
  • "P1c1"
  • "P c"
  • "Cm"
  • "C 1 m 1"
  • "C1m1"
  • "C m"
  • "Cc"
  • "C 1 c 1"
  • "C1c1"
  • "C c"
  • "P2/m"
  • "P 1 2/m 1"
  • "P12/m1"
  • "P 2/m"
  • "P21/m"
  • "P 1 21/m 1"
  • "P121/m1"
  • "P 21/m"
  • "C2/m"
  • "C 1 2/m 1"
  • "C12/m1"
  • "C 2/m"
  • "P2/c"
  • "P 1 2/c 1"
  • "P12/c1"
  • "P 2/c"
  • "P21/c"
  • "P 1 21/c 1"
  • "P121/c1"
  • "P 21/c"
  • "C2/c"
  • "C 1 2/c 1"
  • "C12/c1"
  • "C 2/c"
  • "P222"
  • "P 2 2 2"
  • "P2221"
  • "P 2 2 21"
  • "P2212"
  • "P 2 21 2"
  • "P2122"
  • "P 21 2 2"
  • "P21212"
  • "P 21 21 2"
  • "P21221"
  • "P 21 2 21"
  • "P22121"
  • "P 2 21 21"
  • "P212121"
  • "P 21 21 21"
  • "C2221"
  • "C 2 2 21"
  • "C222"
  • "C 2 2 2"
  • "F222"
  • "F 2 2 2"
  • "I222"
  • "I 2 2 2"
  • "I212121"
  • "I 21 21 21"
  • "Pmm2"
  • "P m m 2"
  • "Pmc21"
  • "P m c 21"
  • "Pcc2"
  • "P c c 2"
  • "Pma2"
  • "P m a 2"
  • "Pca21"
  • "P c a 21"
  • "Pnc2"
  • "P n c 2"
  • "Pmn21"
  • "P m n 21"
  • "Pba2"
  • "P b a 2"
  • "Pna21"
  • "P n a 21"
  • "Pnn2"
  • "P n n 2"
  • "Cmm2"
  • "C m m 2"
  • "Cmc21"
  • "C m c 21"
  • "Ccc2"
  • "C c c 2"
  • "Amm2"
  • "A m m 2"
  • "Abm2"
  • "A b m 2"
  • "Ama2"
  • "A m a 2"
  • "Aba2"
  • "A b a 2"
  • "Fmm2"
  • "F m m 2"
  • "Fdd2"
  • "F d d 2"
  • "Imm2"
  • "I m m 2"
  • "Iba2"
  • "I b a 2"
  • "Ima2"
  • "I m a 2"
  • "Pmmm"
  • "P 2/m 2/m 2/m"
  • "P2/m2/m2/m"
  • "P m m m"
  • "Pnnn"
  • "P 2/n 2/n 2/n"
  • "P2/n2/n2/n"
  • "P n n n"
  • "Pccm"
  • "P 2/c 2/c 2/m"
  • "P2/c2/c2/m"
  • "P c c m"
  • "Pban"
  • "P 2/b 2/a 2/n"
  • "P2/b2/a2/n"
  • "P b a n"
  • "Pmma"
  • "P 21/m 2/m 2/a"
  • "P21/m2/m2/a"
  • "P m m a"
  • "Pnna"
  • "P 2/n 21/n 2/a"
  • "P2/n21/n2/a"
  • "P n n a"
  • "Pmna"
  • "P 2/m 2/n 21/a"
  • "P2/m2/n21/a"
  • "P m n a"
  • "Pcca"
  • "P 21/c 2/c 2/a"
  • "P21/c2/c2/a"
  • "P c c a"
  • "Pbam"
  • "P 21/b 21/a 2/m"
  • "P21/b21/a2/m"
  • "P b a m"
  • "Pccn"
  • "P 21/c 21/c 2/n"
  • "P21/c21/c2/n"
  • "P c c n"
  • "Pbcm"
  • "P 2/b 21/c 21/m"
  • "P2/b21/c21/m"
  • "P b c m"
  • "Pnnm"
  • "P 21/n 21/n 2/m"
  • "P21/n21/n2/m"
  • "P n n m"
  • "Pmmn"
  • "P 21/m 21/m 2/n"
  • "P21/m21/m2/n"
  • "P m m n"
  • "Pbcn"
  • "P 21/b 2/c 21/n"
  • "P21/b2/c21/n"
  • "P b c n"
  • "Pbca"
  • "P 21/b 21/c 21/a"
  • "P21/b21/c21/a"
  • "P b c a"
  • "Pnma"
  • "P 21/n 21/m 21/a"
  • "P21/n21/m21/a"
  • "P n m a"
  • "Cmcm"
  • "C 2/m 2/c 21/m"
  • "C2/m2/c21/m"
  • "C m c m"
  • "Cmca"
  • "C 2/m 2/c 21/a"
  • "C2/m2/c21/a"
  • "C m c a"
  • "Cmmm"
  • "C 2/m 2/m 2/m"
  • "C2/m2/m2/m"
  • "C m m m"
  • "Cccm"
  • "C 2/c 2/c 2/m"
  • "C2/c2/c2/m"
  • "C c c m"
  • "Cmma"
  • "C 2/m 2/m 2/a"
  • "C2/m2/m2/a"
  • "C m m a"
  • "Ccca"
  • "C 2/c 2/c 2/a"
  • "C2/c2/c2/a"
  • "C c c a"
  • "Fmmm"
  • "F 2/m 2/m 2/m"
  • "F2/m2/m2/m"
  • "F m m m"
  • "Fddd"
  • "F 2/d 2/d 2/d"
  • "F2/d2/d2/d"
  • "F d d d"
  • "Immm"
  • "I 2/m 2/m 2/m"
  • "I2/m2/m2/m"
  • "I m m m"
  • "Ibam"
  • "I 2/b 2/a 2/m"
  • "I2/b2/a2/m"
  • "I b a m"
  • "Ibca"
  • "I 21/b 21/c 21/a"
  • "I21/b21/c21/a"
  • "I b c a"
  • "Imma"
  • "I 21/m 21/m 21/a"
  • "I21/m21/m21/a"
  • "I m m a"
  • "P4"
  • "P 4"
  • "P41"
  • "P 41"
  • "P42"
  • "P 42"
  • "P43"
  • "P 43"
  • "I4"
  • "I 4"
  • "I41"
  • "I 41"
  • "P-4"
  • "P -4"
  • "I-4"
  • "I -4"
  • "P4/m"
  • "P 4/m"
  • "P42/m"
  • "P 42/m"
  • "P4/n"
  • "P 4/n"
  • "P42/n"
  • "P 42/n"
  • "I4/m"
  • "I 4/m"
  • "I41/a"
  • "I 41/a"
  • "P422"
  • "P 4 2 2"
  • "P4212"
  • "P 4 21 2"
  • "P4122"
  • "P 41 2 2"
  • "P41212"
  • "P 41 21 2"
  • "P4222"
  • "P 42 2 2"
  • "P42212"
  • "P 42 21 2"
  • "P4322"
  • "P 43 2 2"
  • "P43212"
  • "P 43 21 2"
  • "I422"
  • "I 4 2 2"
  • "I4122"
  • "I 41 2 2"
  • "P4mm"
  • "P 4 m m"
  • "P4bm"
  • "P 4 b m"
  • "P42cm"
  • "P 42 c m"
  • "P42nm"
  • "P 42 n m"
  • "P4cc"
  • "P 4 c c"
  • "P4nc"
  • "P 4 n c"
  • "P42mc"
  • "P 42 m c"
  • "P42bc"
  • "P 42 b c"
  • "I4mm"
  • "I 4 m m"
  • "I4cm"
  • "I 4 c m"
  • "I41md"
  • "I 41 m d"
  • "I41cd"
  • "I 41 c d"
  • "P-42m"
  • "P -4 2 m"
  • "P-42c"
  • "P -4 2 c"
  • "P-421m"
  • "P -4 21 m"
  • "P-421c"
  • "P -4 21 c"
  • "P-4m2"
  • "P -4 m 2"
  • "P-4c2"
  • "P -4 c 2"
  • "P-4b2"
  • "P -4 b 2"
  • "P-4n2"
  • "P -4 n 2"
  • "I-4m2"
  • "I -4 m 2"
  • "I-4c2"
  • "I -4 c 2"
  • "I-42m"
  • "I -4 2 m"
  • "I-42d"
  • "I -4 2 d"
  • "P4/mmm"
  • "P 4/m 2/m 2/m"
  • "P4/m2/m2/m"
  • "P4/m m m"
  • "P4/mcc"
  • "P 4/m 2/c 2/c"
  • "P4/m2/c2/c"
  • "P4/m c c"
  • "P4/nbm"
  • "P 4/n 2/b 2/m"
  • "P4/n2/b2/m"
  • "P4/n b m"
  • "P4/nnc"
  • "P 4/n 2/n 2/c"
  • "P4/n2/n2/c"
  • "P4/n n c"
  • "P4/mbm"
  • "P 4/m 21/b 2/m"
  • "P4/m21/b2/m"
  • "P4/m b m"
  • "P4/mnc"
  • "P 4/m 21/n 2/c"
  • "P4/m21/n2/c"
  • "P4/m n c"
  • "P4/nmm"
  • "P 4/n 21/m 2/m"
  • "P4/n21/m2/m"
  • "P4/n m m"
  • "P4/ncc"
  • "P 4/n 2/c 2/c"
  • "P4/n2/c2/c"
  • "P4/n c c"
  • "P42/mmc"
  • "P 42/m 2/m 2/c"
  • "P42/m2/m2/c"
  • "P42/m m c"
  • "P42/mcm"
  • "P 42/m 2/c 2/m"
  • "P42/m2/c2/m"
  • "P42/m c m"
  • "P42/nbc"
  • "P 42/n 2/b 2/c"
  • "P42/n2/b2/c"
  • "P42/n b c"
  • "P42/nnm"
  • "P 42/n 2/n 2/m"
  • "P42/n2/n2/m"
  • "P42/n n m"
  • "P42/mbc"
  • "P 42/m 21/b 2/c"
  • "P42/m21/b2/c"
  • "P42/m b c"
  • "P42/mnm"
  • "P 42/m 21/n 2/m"
  • "P42/m21/n2/m"
  • "P42/m n m"
  • "P42/nmc"
  • "P 42/n 21/m 2/c"
  • "P42/n21/m2/c"
  • "P42/n m c"
  • "P42/ncm"
  • "P 42/n 21/c 2/m"
  • "P42/n21/c2/m"
  • "P42/n c m"
  • "I4/mmm"
  • "I 4/m 2/m 2/m"
  • "I4/m2/m2/m"
  • "I4/m m m"
  • "I4/mcm"
  • "I 4/m 2/c 2/m"
  • "I4/m2/c2/m"
  • "I4/m c m"
  • "I41/amd"
  • "I 41/a 2/m 2/d"
  • "I41/a2/m2/d"
  • "I41/a m d"
  • "I41/acd"
  • "I 41/a 2/c 2/d"
  • "I41/a2/c2/d"
  • "I41/a c d"
  • "P3"
  • "P 3"
  • "P31"
  • "P 31"
  • "P32"
  • "P 32"
  • "R3"
  • "H 3"
  • "H3"
  • "R 3"
  • "P-3"
  • "P -3"
  • "R-3"
  • "H -3"
  • "H-3"
  • "R -3"
  • "P312"
  • "P 3 1 2"
  • "P321"
  • "P 3 2 1"
  • "P3112"
  • "P 31 1 2"
  • "P3121"
  • "P 31 2 1"
  • "P3212"
  • "P 32 1 2"
  • "P3221"
  • "P 32 2 1"
  • "R32"
  • "H 3 2"
  • "H32"
  • "R 3 2"
  • "P3m1"
  • "P 3 m 1"
  • "P31m"
  • "P 3 1 m"
  • "P3c1"
  • "P 3 c 1"
  • "P31c"
  • "P 3 1 c"
  • "R3m"
  • "H 3 m"
  • "H3m"
  • "R 3 m"
  • "R3c"
  • "H 3 c"
  • "H3c"
  • "R 3 c"
  • "P-31m"
  • "P -3 1 2/m"
  • "P-312/m"
  • "P -3 1 m"
  • "P-31c"
  • "P -3 1 2/c"
  • "P-312/c"
  • "P -3 1 c"
  • "P-3m1"
  • "P -3 2/m 1"
  • "P-32/m1"
  • "P -3 m 1"
  • "P-3c1"
  • "P -3 2/c 1"
  • "P-32/c1"
  • "P -3 c 1"
  • "R-3m"
  • "H-3m"
  • "H -3 2/m"
  • "H-32/m"
  • "H -3 m"
  • "R -3 2/m"
  • "R-32/m"
  • "R -3 m"
  • "R-3c"
  • "H-3c"
  • "H -3 2/c"
  • "H-32/c"
  • "H -3 c"
  • "R -3 2/c"
  • "R-32/c"
  • "R -3 c"
  • "P6"
  • "P 6"
  • "P61"
  • "P 61"
  • "P65"
  • "P 65"
  • "P62"
  • "P 62"
  • "P64"
  • "P 64"
  • "P63"
  • "P 63"
  • "P-6"
  • "P -6"
  • "P6/m"
  • "P 6/m"
  • "P63/m"
  • "P 63/m"
  • "P622"
  • "P 6 2 2"
  • "P6122"
  • "P 61 2 2"
  • "P6522"
  • "P 65 2 2"
  • "P6222"
  • "P 62 2 2"
  • "P6422"
  • "P 64 2 2"
  • "P6322"
  • "P 63 2 2"
  • "P6mm"
  • "P 6 m m"
  • "P6cc"
  • "P 6 c c"
  • "P63cm"
  • "P 63 c m"
  • "P63mc"
  • "P 63 m c"
  • "P-6m2"
  • "P -6 m 2"
  • "P-6c2"
  • "P -6 c 2"
  • "P-62m"
  • "P -6 2 m"
  • "P-62c"
  • "P -6 2 c"
  • "P6/mmm"
  • "P 6/m 2/m 2/m"
  • "P6/m2/m2/m"
  • "P 6/m m m"
  • "P6/mcc"
  • "P 6/m 2/c 2/c"
  • "P6/m2/c2/c"
  • "P 6/m c c"
  • "P63/mcm"
  • "P 63/m 2/c 2/m"
  • "P63/m2/c2/m"
  • "P 63/m c m"
  • "P63/mmc"
  • "P 63/m 2/m 2/c"
  • "P63/m2/m2/c"
  • "P 63/m m c"
  • "P23"
  • "P 2 3"
  • "F23"
  • "F 2 3"
  • "I23"
  • "I 2 3"
  • "P213"
  • "P 21 3"
  • "I213"
  • "I 21 3"
  • "Pm-3"
  • "P 2/m -3"
  • "P2/m-3"
  • "P m -3"
  • "Pn-3"
  • "P 2/n -3"
  • "P2/n-3"
  • "P n -3"
  • "Fm-3"
  • "F 2/m -3"
  • "F2/m-3"
  • "F m -3"
  • "Fd-3"
  • "F 2/d -3"
  • "F2/d-3"
  • "F d -3"
  • "Im-3"
  • "I 2/m -3"
  • "I2/m-3"
  • "I m -3"
  • "Pa-3"
  • "P 21/a -3"
  • "P21/a-3"
  • "P a -3"
  • "Ia-3"
  • "I 21/a -3"
  • "I21/a-3"
  • "I a -3"
  • "P432"
  • "P 4 3 2"
  • "P4232"
  • "P 42 3 2"
  • "F432"
  • "F 4 3 2"
  • "F4132"
  • "F 41 3 2"
  • "I432"
  • "I 4 3 2"
  • "P4332"
  • "P 43 3 2"
  • "P4132"
  • "P 41 3 2"
  • "I4132"
  • "I 41 3 2"
  • "P-43m"
  • "P -4 3 m"
  • "F-43m"
  • "F -4 3 m"
  • "I-43m"
  • "I -4 3 m"
  • "P-43n"
  • "P -4 3 n"
  • "F-43c"
  • "F -4 3 c"
  • "I-43d"
  • "I -4 3 d"
  • "Pm-3m"
  • "P 4/m -3 2/m"
  • "P4/m-32/m"
  • "P m -3 m"
  • "Pn-3n"
  • "P 4/n -3 2/n"
  • "P4/n-32/n"
  • "P n -3 n"
  • "Pm-3n"
  • "P 42/m -3 2/n"
  • "P42/m-32/n"
  • "P m -3 n"
  • "Pn-3m"
  • "P 42/n -3 2/m"
  • "P42/n-32/m"
  • "P n -3 m"
  • "Fm-3m"
  • "F 4/m -3 2/m"
  • "F4/m-32/m"
  • "F m -3 m"
  • "Fm-3c"
  • "F 4/m -3 2/c"
  • "F4/m-32/c"
  • "F m -3 c"
  • "Fd-3m"
  • "F 41/d -3 2/m"
  • "F41/d-32/m"
  • "F d -3 m"
  • "Fd-3c"
  • "F 41/d -3 2/c"
  • "F41/d-32/c"
  • "F d -3 c"
  • "Im-3m"
  • "I 4/m -3 2/m"
  • "I4/m-32/m"
  • "I m -3 m"
  • "Ia-3d"
  • "I 41/a -3 2/d"
  • "I41/a-32/d"
  • "I a -3 d"

root samples samples items anyOf RawCrystallographicSample unitCell

UnitCell

Type: object

Unit cell expected for crystals of this material

Same definition as unitCell

root samples samples items anyOf RawCrystallographicSample radiationSensitivity

Radiation Sensitivity

Type: number

Relative radiation sensitivity of sample.

Value must be greater or equal to 0.0 and lesser or equal to 1.0

root samples samples items anyOf RawCrystallographicSample identifiers

Identifiers

Type: object

Dictionary str:str of contextName: identifier. ContextName will typically refer to a LIMS, database, or web site but could also be e.g. 'smiles' or 'sequence'

Each additional property must conform to the following schema

root samples samples items anyOf RawCrystallographicSample identifiers additionalProperties
Type: string